(1R,6S)-6-({1-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidin-4-yl}amino)cyclohex-3-ene-1-carboxamide

• ChemBase编号: 821834
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(c2cc(N3CCC(N[C@@H]4[C@H](C(=O)N)CC=CC4)CC3)ccc2)C(=O)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CC=CC[C@@H]1NC1CCN(CC1)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C22H30N4O2/c23-22(28)19-7-1-2-8-20(19)24-16-10-13-25(14-11-16)17-5-3-6-18(15-17)26-12-4-9-21(26)27/h1-3,5-6,15-16,19-20,24H,4,7-14H2,(H2,23,28)/t19-,20+/m1/s1
• InChIKey: VANCGXMWAUWGCU-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-6-({1-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidin-4-yl}amino)cyclohex-3-ene-1-carboxamide
• IUPAC传统名: (1R,6S)-6-({1-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidin-4-yl}amino)cyclohex-3-ene-1-carboxamide
• 别名: (1R*,6S*)-6-({1-[3-(2-oxo-1-pyrrolidinyl)phenyl]-4-piperidinyl}amino)-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 16.401785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1576748
• LogD (pH = 7.4): -1.4373008
• Log P: 1.0628855
• 摩尔折射率: 111.5561 cm^3
• 极化性: 42.4354 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.53
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5