(3S,4S)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidin-3-ol

• ChemBase编号: 831055
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)CCC1=C(CCCC1(C)C)C)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C24H38N4O/c1-19-7-6-10-24(2,3)20(19)9-12-26-17-21(22(29)18-26)27-13-15-28(16-14-27)23-8-4-5-11-25-23/h4-5,8,11,21-22,29H,6-7,9-10,12-18H2,1-3H3/t21-,22-/m0/s1
• InChIKey: YNXIHYKBPXMDJE-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-[4-(2-pyridinyl)-1-piperazinyl]-1-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.18584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3141827
• LogD (pH = 7.4): 1.2411387
• Log P: 3.4874923
• 摩尔折射率: 120.9548 cm^3
• 极化性: 46.820988 Å^3
• 极化表面积: 42.84 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: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -3.77
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5