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

• ChemBase编号: 862677
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C20H27N3O3/c1-21-18-5-3-2-4-15(18)10-19(21)20(25)23-12-16(17(13-23)14-24)11-22-6-8-26-9-7-22/h2-5,10,16-17,24H,6-9,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: GATVIONDBCCDJT-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3236415
• LogD (pH = 7.4): 0.14833258
• Log P: 0.34942284
• 摩尔折射率: 101.7358 cm^3
• 极化性: 39.925564 Å^3
• 极化表面积: 57.94 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: 1
• Log P: -1.05
• LOG S: -2.22
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 4