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

• ChemBase编号: 820023
• 分子式: C16H29N3O
• 平均质量: 279.42096
• 单一同位素质量: 279.23106256
• SMILES: [C@@H]1(C2CC2)[C@H](CN(C1)CCC(=O)N1CCC(CC1)C)N
• Canonical SMILES: CC1CCN(CC1)C(=O)CCN1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C16H29N3O/c1-12-4-8-19(9-5-12)16(20)6-7-18-10-14(13-2-3-13)15(17)11-18/h12-15H,2-11,17H2,1H3/t14-,15+/m1/s1
• InChIKey: YLNRYWIXIACDRB-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
• 别名: (3R*,4S*)-4-cyclopropyl-1-[3-(4-methyl-1-piperidinyl)-3-oxopropyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.284696
• LogD (pH = 7.4): -2.0857422
• Log P: 0.58136374
• 摩尔折射率: 81.3585 cm^3
• 极化性: 32.27435 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: 1.71
• LOG S: -2.7
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 4