(2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-(pyridin-3-ylmethyl)-4-{[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 661658
• 分子式: C31H42N4O
• 平均质量: 486.69138
• 单一同位素质量: 486.33586198
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCCC1=C(CCCC1(C)C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCCC1=C(C)CCCC1(C)C)NCc1cccnc1
• InChI: InChI=1S/C31H42N4O/c1-22-8-6-13-31(2,3)28(22)12-15-33-26-18-29(30(36)34-20-23-9-7-14-32-19-23)35(21-26)27-16-24-10-4-5-11-25(24)17-27/h4-5,7,9-11,14,19,26-27,29,33H,6,8,12-13,15-18,20-21H2,1-3H3,(H,34,36)/t26-,29-/m0/s1
• InChIKey: ZMEUKWLFXBGSTF-WNJJXGMVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-(pyridin-3-ylmethyl)-4-{[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-(pyridin-3-ylmethyl)-4-{[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-(3-pyridinylmethyl)-4-{[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.053186
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8656836
• LogD (pH = 7.4): 1.8856242
• Log P: 4.4059777
• 摩尔折射率: 147.2097 cm^3
• 极化性: 57.570312 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.6
• LOG S: -5.48
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8