3-cyclopropyl-1-(7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 416144
• 分子式: C21H30N2O4S
• 平均质量: 406.5389
• 单一同位素质量: 406.19262845
• SMILES: S(=O)(=O)(N1C(COC)CCC1)c1cc2CN(C(=O)CCC3CC3)CCc2cc1
• Canonical SMILES: COCC1CCCN1S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)CCC1CC1
• InChI: InChI=1S/C21H30N2O4S/c1-27-15-19-3-2-11-23(19)28(25,26)20-8-7-17-10-12-22(14-18(17)13-20)21(24)9-6-16-4-5-16/h7-8,13,16,19H,2-6,9-12,14-15H2,1H3
• InChIKey: SLIIBFISJWXUNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 3-cyclopropyl-1-{7-[2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl}propan-1-one
• 别名: 2-(3-cyclopropylpropanoyl)-7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0663636
• LogD (pH = 7.4): 2.0663638
• Log P: 2.0663638
• 摩尔折射率: 108.9628 cm^3
• 极化性: 42.95304 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -4.16
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6