3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 339935
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: [C@@]1(C2CC2)([C@@H](CN(C1)CCC(=O)N1Cc2c(CC1)cccc2)C)O
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCN1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C20H28N2O2/c1-15-12-21(14-20(15,24)18-6-7-18)10-9-19(23)22-11-8-16-4-2-3-5-17(16)13-22/h2-5,15,18,24H,6-14H2,1H3/t15-,20+/m1/s1
• InChIKey: SWTYUDQCDQODTN-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• 别名: (3R*,4R*)-3-cyclopropyl-1-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-3-oxopropyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.95502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6917213
• LogD (pH = 7.4): -0.6597067
• Log P: 1.751706
• 摩尔折射率: 95.4168 cm^3
• 极化性: 37.273235 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.66
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4