N-[(3R,4S)-4-cyclopropyl-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl}pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 744968
• 分子式: C16H29N3O4S
• 平均质量: 359.48416
• 单一同位素质量: 359.18787742
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C(=O)CN2C[C@@H](O[C@@H](C2)C)C)C1)C1CC1)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)CC(=O)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C16H29N3O4S/c1-11-6-18(7-12(2)23-11)10-16(20)19-8-14(13-4-5-13)15(9-19)17-24(3,21)22/h11-15,17H,4-10H2,1-3H3/t11-,12+,14-,15+/m1/s1
• InChIKey: LAGWWNRYVBBNFH-OSRDXIQISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl}pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl}pyrrolidin-3-yl]methanesulfonamide
• 别名: N-((3R*,4S*)-4-cyclopropyl-1-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]acetyl}-3-pyrrolidinyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.397987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6791911
• LogD (pH = 7.4): -0.89414465
• Log P: -0.8644992
• 摩尔折射率: 90.9254 cm^3
• 极化性: 36.817608 Å^3
• 极化表面积: 78.95 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: 0.43
• LOG S: -2.19
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4