(3S,4R)-N,N-dimethyl-1-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 641601
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C(C)C)N(C)C)c1cc(c2oc(nc2)C)ccc1C
• Canonical SMILES: Cc1ncc(o1)c1ccc(c(c1)S(=O)(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C)C
• InChI: InChI=1S/C20H29N3O3S/c1-13(2)17-11-23(12-18(17)22(5)6)27(24,25)20-9-16(8-7-14(20)3)19-10-21-15(4)26-19/h7-10,13,17-18H,11-12H2,1-6H3/t17-,18+/m0/s1
• InChIKey: QKGYPIDHZWKVJK-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-N,N-dimethyl-1-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-{[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.348705
• LogD (pH = 7.4): 1.4241016
• Log P: 2.3499904
• 摩尔折射率: 107.366 cm^3
• 极化性: 43.431217 Å^3
• 极化表面积: 66.65 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: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.78
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4