(2R)-2-amino-1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-phenylpropan-1-one

• ChemBase编号: 578537
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: C12(N(CCN(C2)C)C)CCN(C(=O)[C@@H](Cc2ccccc2)N)CC1
• Canonical SMILES: N[C@@H](C(=O)N1CCC2(CC1)CN(C)CCN2C)Cc1ccccc1
• InChI: InChI=1S/C19H30N4O/c1-21-12-13-22(2)19(15-21)8-10-23(11-9-19)18(24)17(20)14-16-6-4-3-5-7-16/h3-7,17H,8-15,20H2,1-2H3/t17-/m1/s1
• InChIKey: KYTNJOBJRDGBKU-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-phenylpropan-1-one
• IUPAC传统名: (2R)-2-amino-1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-phenylpropan-1-one
• 别名: (2R)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)-1-oxo-3-phenylpropan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.0730987
• LogD (pH = 7.4): -1.7760714
• Log P: 0.515719
• 摩尔折射率: 98.1227 cm^3
• 极化性: 38.61111 Å^3
• 极化表面积: 52.81 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: 1.25
• LOG S: -2.68
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 3