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

• ChemBase编号: 662070
• 分子式: C27H40N4O
• 平均质量: 436.6327
• 单一同位素质量: 436.32021192
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)NC1CCN(CC1)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)NC1CCN(CC1)CC)CC
• InChI: InChI=1S/C27H40N4O/c1-4-29-16-14-23(15-17-29)28-24-18-26(27(32)30(5-2)6-3)31(20-24)19-22-12-9-11-21-10-7-8-13-25(21)22/h7-13,23-24,26,28H,4-6,14-20H2,1-3H3/t24-,26-/m0/s1
• InChIKey: VELSPMBEORNKBD-AHWVRZQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.835484
• LogD (pH = 7.4): -0.07741142
• Log P: 2.9154968
• 摩尔折射率: 133.4843 cm^3
• 极化性: 53.554962 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 4.08
• LOG S: -1.79
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5