N,N-dimethyl-2-[(1S,5R)-6-[(1-methyl-1H-indol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 689191
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(n(c2c(c1)cccc2)C)CN1[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C21H30N4O/c1-22(2)21(26)15-24-11-16-8-9-18(13-24)25(12-16)14-19-10-17-6-4-5-7-20(17)23(19)3/h4-7,10,16,18H,8-9,11-15H2,1-3H3/t16-,18+/m0/s1
• InChIKey: IRQDXXKCWALJND-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[(1-methyl-1H-indol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-[(1-methylindol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[(1-methyl-1H-indol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4417839
• LogD (pH = 7.4): 0.29927742
• Log P: 1.6926804
• 摩尔折射率: 106.0331 cm^3
• 极化性: 42.227974 Å^3
• 极化表面积: 31.72 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: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.29
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 4