4-{3-[(3S,4S)-3-[ethyl(methyl)amino]-4-hydroxypyrrolidine-1-carbonyl]phenyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 850618
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S1(=O)(=O)CCN(c2cc(C(=O)N3C[C@@H]([C@H](C3)O)N(CC)C)ccc2)CC1
• Canonical SMILES: CCN([C@H]1CN(C[C@@H]1O)C(=O)c1cccc(c1)N1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C18H27N3O4S/c1-3-19(2)16-12-21(13-17(16)22)18(23)14-5-4-6-15(11-14)20-7-9-26(24,25)10-8-20/h4-6,11,16-17,22H,3,7-10,12-13H2,1-2H3/t16-,17-/m0/s1
• InChIKey: GJKGBSWAWHWNST-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(3S,4S)-3-[ethyl(methyl)amino]-4-hydroxypyrrolidine-1-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{3-[(3S,4S)-3-[ethyl(methyl)amino]-4-hydroxypyrrolidine-1-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: (3S*,4S*)-1-[3-(1,1-dioxido-4-thiomorpholinyl)benzoyl]-4-[ethyl(methyl)amino]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165732
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2418938
• LogD (pH = 7.4): -1.4997659
• Log P: -0.32700142
• 摩尔折射率: 101.3916 cm^3
• 极化性: 39.461147 Å^3
• 极化表面积: 81.16 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: 1
• Log P: -2.44
• LOG S: -1.21
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4