9-(cyclopropylmethyl)-1-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 781343
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2nc(oc2)C)C)CC1)CC1CC1
• Canonical SMILES: Cc1occ(n1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C19H30N4O2/c1-15-20-17(13-25-15)12-22-10-9-21(2)19(14-22)6-5-18(24)23(8-7-19)11-16-3-4-16/h13,16H,3-12,14H2,1-2H3
• InChIKey: PGVNVVRKKVCMBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Log P: 0.2048048
• 摩尔折射率: 96.8315 cm^3
• 极化性: 37.773914 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.646364
• LogD (pH = 7.4): -0.89023966

Provided by Chembridge

• Log P: 0.13
• LOG S: -3.15
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0