1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(9-methyl-9H-carbazol-3-yl)ethan-1-one

• ChemBase编号: 514104
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: n1(c2c(c3c1cccc3)cc(CC(=O)N1C[C@H](C3CC3)[C@H](C1)N)cc2)C
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)Cc1ccc2c(c1)c1ccccc1n2C
• InChI: InChI=1S/C22H25N3O/c1-24-20-5-3-2-4-16(20)17-10-14(6-9-21(17)24)11-22(26)25-12-18(15-7-8-15)19(23)13-25/h2-6,9-10,15,18-19H,7-8,11-13,23H2,1H3/t18-,19+/m1/s1
• InChIKey: UCCZCROPUMRMJF-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(9-methyl-9H-carbazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(9-methylcarbazol-3-yl)ethanone
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(9-methyl-9H-carbazol-3-yl)acetyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.48789376
• LogD (pH = 7.4): 0.5163185
• Log P: 2.491123
• 摩尔折射率: 103.5723 cm^3
• 极化性: 42.746437 Å^3
• 极化表面积: 51.26 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: 2
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.65
• 极化表面积: 51.26 Å^2
• 可自由旋转的化学键: 3