4-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 323968
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C22H29N3O3/c26-15-17-14-25(13-16(17)12-24-9-5-1-2-6-10-24)22(28)20-11-23-21(27)19-8-4-3-7-18(19)20/h3-4,7-8,11,16-17,26H,1-2,5-6,9-10,12-15H2,(H,23,27)/t16-,17-/m1/s1
• InChIKey: QLWZFHGOENMHKG-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one
• 别名: 4-{[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.590141
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6362615
• LogD (pH = 7.4): -1.5902358
• Log P: 0.6887686
• 摩尔折射率: 109.6644 cm^3
• 极化性: 41.778404 Å^3
• 极化表面积: 72.88 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: 1.02
• LOG S: -2.87
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4