2-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxamide

• ChemBase编号: 638609
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)CCC1)C(=O)N
• Canonical SMILES: O=C(C1CCCN1C(=O)N)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H28N4O2/c21-20(26)24-10-3-6-18(24)19(25)22-12-8-17(9-13-22)23-11-7-15-4-1-2-5-16(15)14-23/h1-2,4-5,17-18H,3,6-14H2,(H2,21,26)
• InChIKey: FFGJVMMHWWPJJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxamide
• 别名: 2-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.663864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5571008
• LogD (pH = 7.4): -0.9353457
• Log P: 0.6108326
• 摩尔折射率: 101.2958 cm^3
• 极化性: 38.9247 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.41
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 2