3-[(dimethylamino)methyl]-1-[(1-ethyl-1H-indol-6-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 654445
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: n1(c2c(cc1)ccc(c2)CN1CC(CC1)(CN(C)C)O)CC
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C18H27N3O/c1-4-21-9-7-16-6-5-15(11-17(16)21)12-20-10-8-18(22,14-20)13-19(2)3/h5-7,9,11,22H,4,8,10,12-14H2,1-3H3
• InChIKey: LWDNEDAGHHKPQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[(1-ethyl-1H-indol-6-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[(1-ethylindol-6-yl)methyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(1-ethyl-1H-indol-6-yl)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.002802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2835739
• LogD (pH = 7.4): -0.5980188
• Log P: 1.7944016
• 摩尔折射率: 92.1001 cm^3
• 极化性: 36.863567 Å^3
• 极化表面积: 31.64 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: 1
• Log P: 1.91
• LOG S: -2.02
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 5