(2S,4R)-N-ethyl-4-[(1-ethylpiperidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 655132
• 分子式: C25H36N4O
• 平均质量: 408.57954
• 单一同位素质量: 408.28891179
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC1CCN(CC1)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1cccc2)NC1CCN(CC1)CC
• InChI: InChI=1S/C25H36N4O/c1-3-26-25(30)24-16-22(27-21-12-14-28(4-2)15-13-21)18-29(24)17-20-10-7-9-19-8-5-6-11-23(19)20/h5-11,21-22,24,27H,3-4,12-18H2,1-2H3,(H,26,30)/t22-,24+/m1/s1
• InChIKey: SGESTRUYBOWLCE-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-[(1-ethylpiperidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-[(1-ethylpiperidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-[(1-ethyl-4-piperidinyl)amino]-1-(1-naphthylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.820041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2403445
• LogD (pH = 7.4): -0.56392056
• Log P: 2.335013
• 摩尔折射率: 123.839 cm^3
• 极化性: 49.861526 Å^3
• 极化表面积: 47.61 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: 2.93
• LOG S: -2.08
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5