(2S,4R)-1-(naphthalen-1-ylmethyl)-N-(propan-2-yl)-4-[(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 564148
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1cnccc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1cccc2)NCc1cccnc1)C
• InChI: InChI=1S/C25H30N4O/c1-18(2)28-25(30)24-13-22(27-15-19-7-6-12-26-14-19)17-29(24)16-21-10-5-9-20-8-3-4-11-23(20)21/h3-12,14,18,22,24,27H,13,15-17H2,1-2H3,(H,28,30)/t22-,24+/m1/s1
• InChIKey: BYMXTJNKLPIWDM-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(naphthalen-1-ylmethyl)-N-(propan-2-yl)-4-[(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-isopropyl-1-(naphthalen-1-ylmethyl)-4-[(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide
• 别名: (4R)-N-isopropyl-1-(1-naphthylmethyl)-4-[(3-pyridinylmethyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.470895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4213668
• LogD (pH = 7.4): 1.3920174
• Log P: 2.8747745
• 摩尔折射率: 120.5138 cm^3
• 极化性: 48.546947 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.25
• LOG S: -3.21
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6