2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-one

• ChemBase编号: 695665
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(C(=O)CN2C[C@H](C3CC3)[C@H](C2)N)c2c(OCC1)cccc2
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)N1CCOc2c1cccc2
• InChI: InChI=1S/C17H23N3O2/c18-14-10-19(9-13(14)12-5-6-12)11-17(21)20-7-8-22-16-4-2-1-3-15(16)20/h1-4,12-14H,5-11,18H2/t13-,14+/m1/s1
• InChIKey: PZLCPBCDBLTNMR-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-one
• IUPAC传统名: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
• 别名: (3R*,4S*)-4-cyclopropyl-1-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 17.487297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6907616
• LogD (pH = 7.4): -1.373445
• Log P: 0.535728
• 摩尔折射率: 84.2403 cm^3
• 极化性: 33.32418 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.27
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 3