(3S,4S)-1-[(3-methyl-1H-indol-2-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 561525
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1([nH]c2c(c1C)cccc2)CN1C[C@H](N2CCN(c3ncccc3)CC2)[C@H](C1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C23H29N5O/c1-17-18-6-2-3-7-19(18)25-20(17)14-26-15-21(22(29)16-26)27-10-12-28(13-11-27)23-8-4-5-9-24-23/h2-9,21-22,25,29H,10-16H2,1H3/t21-,22-/m0/s1
• InChIKey: KGZANVZUXFXJCQ-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(3-methyl-1H-indol-2-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(3-methyl-1H-indol-2-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(3-methyl-1H-indol-2-yl)methyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.183616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.510133
• LogD (pH = 7.4): 1.577239
• Log P: 2.8384037
• 摩尔折射率: 116.9939 cm^3
• 极化性: 45.950497 Å^3
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.49
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 4