9-(cyclopropylmethyl)-1-methyl-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 412552
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2cn(nc2)C)C)CC1)CC1CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C19H31N5O/c1-21-9-10-23(13-17-11-20-22(2)12-17)15-19(21)6-5-18(25)24(8-7-19)14-16-3-4-16/h11-12,16H,3-10,13-15H2,1-2H3
• InChIKey: ACMXMUCRKYALMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5606055
• LogD (pH = 7.4): -0.86320615
• Log P: 0.48623684
• 摩尔折射率: 111.107 cm^3
• 极化性: 38.59246 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.14
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4