9-(cyclopropylmethyl)-1-methyl-4-[(5-propylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 700016
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2oc(cc2)CCC)C)CC1)CC1CC1
• Canonical SMILES: CCCc1ccc(o1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C22H35N3O2/c1-3-4-19-7-8-20(27-19)16-24-14-13-23(2)22(17-24)10-9-21(26)25(12-11-22)15-18-5-6-18/h7-8,18H,3-6,9-17H2,1-2H3
• InChIKey: LWHPGLUQRNQNRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-[(5-propylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-[(5-propylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-[(5-propyl-2-furyl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• LogD (pH = 7.4): 1.0396119
• Log P: 2.2852757
• 摩尔折射率: 108.8692 cm^3
• 极化性: 42.33569 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6875113

Provided by Chembridge

• Log P: 2.86
• LOG S: -4.37
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0