9-[(2S)-2-amino-2-cyclopropylacetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 316224
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1)[C@H](C1CC1)N
• Canonical SMILES: N[C@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1nc[nH]c1)C1CC1
• InChI: InChI=1S/C19H29N5O2/c20-17(14-1-2-14)18(26)23-9-6-19(7-10-23)5-3-16(25)24(12-19)8-4-15-11-21-13-22-15/h11,13-14,17H,1-10,12,20H2,(H,21,22)/t17-/m0/s1
• InChIKey: MAFZEIQQJNZSCR-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2S)-2-amino-2-cyclopropylacetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2S)-2-amino-2-cyclopropylacetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2S)-2-amino-2-cyclopropylacetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101829
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.2053876
• LogD (pH = 7.4): -1.87727
• Log P: -0.70550144
• 摩尔折射率: 98.213 cm^3
• 极化性: 38.38195 Å^3
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.88
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5