N-[(3S,4R)-4-(propan-2-yl)-1-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 651478
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C)N1Cc2c(CC1)cccc2
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)S(=O)(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H27N3O3S/c1-13(2)17-11-21(12-18(17)19-14(3)22)25(23,24)20-9-8-15-6-4-5-7-16(15)10-20/h4-7,13,17-18H,8-12H2,1-3H3,(H,19,22)/t17-,18+/m0/s1
• InChIKey: YPSGXPQGCXTUFE-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(propan-2-yl)-1-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(3,4-dihydro-2(1H)-isoquinolinylsulfonyl)-4-isopropyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.84873796
• Log P: 0.84873796
• 摩尔折射率: 97.8768 cm^3
• 极化性: 38.945942 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 15.45066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84873784

Provided by Chembridge

• Log P: 0.42
• LOG S: -2.22
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1