3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase编号: 468375
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1(C(=O)CCN2C[C@H](C3CC3)[C@H](C2)N)c2c(CCC1)cccc2
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)CCC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C19H27N3O/c20-17-13-21(12-16(17)14-7-8-14)11-9-19(23)22-10-3-5-15-4-1-2-6-18(15)22/h1-2,4,6,14,16-17H,3,5,7-13,20H2/t16-,17+/m1/s1
• InChIKey: YLLAIJGWZXPRSF-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC传统名: 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
• 别名: (3R*,4S*)-4-cyclopropyl-1-[3-(3,4-dihydro-1(2H)-quinolinyl)-3-oxopropyl]-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 19.845972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2006884
• LogD (pH = 7.4): -1.0133018
• Log P: 1.5863941
• 摩尔折射率: 92.3561 cm^3
• 极化性: 36.3382 Å^3
• 极化表面积: 49.57 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.85
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 4