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

• ChemBase编号: 553106
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1([nH]c2c(c1C)cccc2)CN1C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C20H29N3O/c1-15-18-6-2-3-7-19(18)21-20(15)13-23-11-16(17(12-23)14-24)10-22-8-4-5-9-22/h2-3,6-7,16-17,21,24H,4-5,8-14H2,1H3/t16-,17-/m1/s1
• InChIKey: QGQCDQWPSAEYSB-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.399138
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.6358476
• LogD (pH = 7.4): -1.2288454
• Log P: 1.9068705
• 摩尔折射率: 100.0177 cm^3
• 极化性: 39.820755 Å^3
• 极化表面积: 42.5 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: 1.79
• LOG S: -2.11
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 5