(5s,7s)-5,7-diethyl-2-(5-methoxy-1H-indol-3-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase编号: 212127
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C2N3C[C@@]4(C(=O)[C@@](CN2C4)(C3)CC)CC)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1c[nH]c2c1cc(OC)cc2)CC
• InChI: InChI=1S/C21H27N3O2/c1-4-20-10-23-12-21(5-2,19(20)25)13-24(11-20)18(23)16-9-22-17-7-6-14(26-3)8-15(16)17/h6-9,18,22H,4-5,10-13H2,1-3H3/t18?,20-,21+
• InChIKey: GYHQIXMAMMRAQU-VCSGRIEYSA-N

名称和登记号

名称

• IUPAC标准名: (5s,7s)-5,7-diethyl-2-(5-methoxy-1H-indol-3-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC传统名: (1r,5R,7S)-5,7-diethyl-2-(5-methoxy-1H-indol-3-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

登记号

• PubChem SID: 164268037
• PubChem CID: 1508327

理论计算性质

• Acid pKa: 16.051094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6881247
• LogD (pH = 7.4): 3.6924434
• Log P: 3.7459695
• 摩尔折射率: 101.7623 cm^3
• 极化性: 41.098576 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds