[(3R,4R)-1-(3-ethyl-1H-indole-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 690059
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCC2)[nH]c2c(c1CC)cccc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1[nH]c2c(c1CC)cccc2
• InChI: InChI=1S/C21H29N3O2/c1-2-17-18-7-3-4-8-19(18)22-20(17)21(26)24-12-15(16(13-24)14-25)11-23-9-5-6-10-23/h3-4,7-8,15-16,22,25H,2,5-6,9-14H2,1H3/t15-,16-/m1/s1
• InChIKey: LDKPGPRSAUDAFF-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3-ethyl-1H-indole-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3-ethyl-1H-indole-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(3-ethyl-1H-indol-2-yl)carbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.398847
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6726704
• LogD (pH = 7.4): -0.3742937
• Log P: 1.7080348
• 摩尔折射率: 104.9478 cm^3
• 极化性: 41.089863 Å^3
• 极化表面积: 59.57 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: 0.64
• LOG S: -2.34
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 5