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

• ChemBase编号: 437279
• 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)NCc1ccncc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)NCc1ccncc1)C
• InChI: InChI=1S/C25H30N4O/c1-18(2)28-25(30)24-14-22(27-15-19-10-12-26-13-11-19)17-29(24)16-21-8-5-7-20-6-3-4-9-23(20)21/h3-13,18,22,24,27H,14-17H2,1-2H3,(H,28,30)/t22-,24-/m0/s1
• InChIKey: LGVBHPKUFYMRRN-UPVQGACJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.508028
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47072443
• LogD (pH = 7.4): 1.3023291
• Log P: 2.8747745
• 摩尔折射率: 120.5138 cm^3
• 极化性: 48.546684 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: -3.16
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6